ChemSpider 2D Image | 4-(2-Furoyl)-N-(4-phenoxyphenyl)-1-piperazinecarbothioamide | C22H21N3O3S

4-(2-Furoyl)-N-(4-phenoxyphenyl)-1-piperazinecarbothioamide

  • Molecular FormulaC22H21N3O3S
  • Average mass407.485 Da
  • Monoisotopic mass407.130371 Da
  • ChemSpider ID1022165

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Piperazinecarbothioamide, 4-(2-furanylcarbonyl)-N-(4-phenoxyphenyl)- [ACD/Index Name]
4-(2-Furoyl)-N-(4-phenoxyphenyl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
4-(2-Furoyl)-N-(4-phenoxyphenyl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
4-(2-Furoyl)-N-(4-phénoxyphényl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
4-(2-Furoyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide
4-(furan-2-carbonyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide
4-(Furan-2-carbonyl)-piperazine-1-carbothioic acid (4-phenoxy-phenyl)-amide
4-(furan-2-ylcarbonyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide
664969-85-1 [RN]
AC1LO37I
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41694690 [DBID]
ZINC00986526 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 562.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.2±32.9 °C
    Index of Refraction: 1.677
    Molar Refractivity: 115.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.70
    ACD/KOC (pH 5.5): 696.02
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.70
    ACD/KOC (pH 7.4): 696.02
    Polar Surface Area: 90 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 65.5±3.0 dyne/cm
    Molar Volume: 305.4±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-012  (Modified Grain method)
    Subcooled liquid VP: 1.15E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.424
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1589 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.816E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -13.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2339
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1541  (months      )
   Biowin4 (Primary Survey Model) :   3.7527  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1259
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5287
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.53E-007 Pa (1.15E-009 mm Hg)
  Log Koa (Koawin est  ): 16.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.6 
       Octanol/air (Koa) model:  9.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.2861 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8903
      Log Koc:  3.950 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.673 (BCF = 47.09)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.521E+012  hours   (6.338E+010 days)
    Half-Life from Model Lake : 1.659E+013  hours   (6.914E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.79e-006       1.31         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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